2-amino-2-(3-amino-4,5-difluorophenyl)acetic acid

C8H8F2N2O2 — CID 117115072

IUPAC2-amino-2-(3-amino-4,5-difluorophenyl)acetic acid
SMILESNc1cc(C(N)C(=O)O)cc(F)c1F
InChIInChI=1S/C8H8F2N2O2/c9-4-1-3(7(12)8(13)14)2-5(11)6(4)10/h1-2,7H,11-12H2,(H,13,14)
InChIKeyPBVHQWVUZAWRQJ-UHFFFAOYSA-N
MW202.16 g/mol
LogP0.63
Rot. Bonds2

About 2-amino-2-(3-amino-4,5-difluorophenyl)acetic acid

2-amino-2-(3-amino-4,5-difluorophenyl)acetic acid (PubChem CID 117115072) has the molecular formula C8H8F2N2O2 and a molecular weight of 202.16 g/mol. Its IUPAC name is 2-amino-2-(3-amino-4,5-difluorophenyl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(3-amino-4,5-difluorophenyl)acetic acid
PubChem CID117115072
Molecular FormulaC8H8F2N2O2
Molecular Weight202.16 g/mol
Exact Mass202.06
IUPAC Name2-amino-2-(3-amino-4,5-difluorophenyl)acetic acid
SMILESNc1cc(C(N)C(=O)O)cc(F)c1F
InChIInChI=1S/C8H8F2N2O2/c9-4-1-3(7(12)8(13)14)2-5(11)6(4)10/h1-2,7H,11-12H2,(H,13,14)
InChIKeyPBVHQWVUZAWRQJ-UHFFFAOYSA-N
XLogP0.63
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-2-(3,5-difluoro-4-hydroxyphenyl)acetic acid
CID 130647675
2-amino-2-(3,4-difluorophenyl)acetic acid;hydrochloride
CID 24730258
2-amino-3-(3-amino-4,5-difluorophenyl)propanoic acid
CID 117115180
2-amino-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid
CID 66207167
2-amino-2-(4-amino-3,5-dimethylphenyl)acetic acid
CID 55297559
2-amino-2-(3-bromo-5-chloro-4-fluorophenyl)acetic acid
CID 117454067
5-[amino(carboxy)methyl]-3-fluoropyridine-2-carboxylic acid
CID 131871682
(2R)-2-amino-2-(2-amino-3,5-difluorophenyl)acetic acid
CID 130632470
(2S)-2-amino-2-(3-fluoro-4-phenylphenyl)acetic acid
CID 135292614
2-amino-2-(4-cyano-3-fluorophenyl)acetic acid
CID 55297389
5-[(R)-amino(carboxy)methyl]benzene-1,3-dicarboxylic acid
CID 100919095
2-amino-2-(3-bromo-2,5,6-trifluorophenyl)acetic acid
CID 117115132

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-amino-4,5-difluorophenyl)acetic acid?
The IUPAC name of 2-amino-2-(3-amino-4,5-difluorophenyl)acetic acid (CID 117115072) is 2-amino-2-(3-amino-4,5-difluorophenyl)acetic acid.
What is the SMILES notation for 2-amino-2-(3-amino-4,5-difluorophenyl)acetic acid?
The canonical SMILES for 2-amino-2-(3-amino-4,5-difluorophenyl)acetic acid is Nc1cc(C(N)C(=O)O)cc(F)c1F.
What is the InChIKey of 2-amino-2-(3-amino-4,5-difluorophenyl)acetic acid?
The InChIKey is PBVHQWVUZAWRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2O2/c9-4-1-3(7(12)8(13)14)2-5(11)6(4)10/h1-2,7H,11-12H2,(H,13,14).
What are the key properties of 2-amino-2-(3-amino-4,5-difluorophenyl)acetic acid?
2-amino-2-(3-amino-4,5-difluorophenyl)acetic acid has a molecular weight of 202.16 g/mol, XLogP of 0.63, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-amino-4,5-difluorophenyl)acetic acid is sourced from PubChem (CID 117115072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).